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PUBCHEM-ZINC06309965

 MMsINC code: MMs03669613
Type: Tautomer
Formula: C22H30N2O4
SMILES:   o1nc(c2c1CCCC2=O)CC\C(=N\CCCCCC)\C1C(=O)CCCC1=O
InChI:   InChI=1/C22H30N2O4/c1-2-3-4-5-14-23-15(21-17(25)8-6-9-18(21)26)12-13-16-22-19(27)10-7-11-20(22)28-24-16/h21H,2-14H2,1H3/b23-15-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.492 g/mol  logS: -3.86088  SlogP: 4.08574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628106  Sterimol/B1: 2.33769  Sterimol/B2: 2.94482  Sterimol/B3: 4.84954
  Sterimol/B4: 10.3239  Sterimol/L: 17.9071 
 
 Surface and Volume Properties
  Accessible surface: 672.994  Positive charged surface: 467.439  Negative charged surface: 205.556  Volume: 380.375
  Hydrophobic surface: 545.382  Hydrophilic surface: 127.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03669612
PUBCHEM-ZINC06309965